N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide

C30H25ClF6N4O3 — CID 88546655

About N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide

N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide (PubChem CID 88546655) has the molecular formula C30H25ClF6N4O3 and a molecular weight of 639.00 g/mol. Its IUPAC name is N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
• PubChem CID: 88546655
• Molecular Formula: C30H25ClF6N4O3
• Molecular Weight: 639.00 g/mol
• Exact Mass: 638.15
• IUPAC Name: N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
• SMILES: CN1C(=O)[C@H](NC(=O)C2(NC(=O)c3ccccc3)CC2)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H25ClF6N4O3/c1-40-24-14-21(31)7-8-23(24)41(15-17-11-19(29(32,33)34)13-20(12-17)30(35,36)37)16-22(26(40)43)38-27(44)28(9-10-28)39-25(42)18-5-3-2-4-6-18/h2-8,11-14,22H,9-10,15-16H2,1H3,(H,38,44)(H,39,42)/t22-/m1/s1
• InChIKey: NBMIRVUETYLVGX-JOCHJYFZSA-N
• XLogP: 5.81
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?

The IUPAC name of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide (CID 88546655) is N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide.

What is the SMILES notation for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?

The canonical SMILES for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide is CN1C(=O)[C@H](NC(=O)C2(NC(=O)c3ccccc3)CC2)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc21.

What is the InChIKey of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?

The InChIKey is NBMIRVUETYLVGX-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H25ClF6N4O3/c1-40-24-14-21(31)7-8-23(24)41(15-17-11-19(29(32,33)34)13-20(12-17)30(35,36)37)16-22(26(40)43)38-27(44)28(9-10-28)39-25(42)18-5-3-2-4-6-18/h2-8,11-14,22H,9-10,15-16H2,1H3,(H,38,44)(H,39,42)/t22-/m1/s1.

What are the key properties of N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?

N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide has a molecular weight of 639.00 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide is sourced from PubChem (CID 88546655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).